1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one

C18H30O2 — CID 123211309

IUPAC1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1=C(C)CC=C1CCOC
InChIInChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-17(19)18-15(2)11-12-16(18)13-14-20-3/h12H,4-11,13-14H2,1-3H3
InChIKeyMAMRUKKGTRMXLK-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.99
Rot. Bonds11

About 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one

1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one (PubChem CID 123211309) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one.

Molecular Properties

Compound Name1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one
PubChem CID123211309
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1=C(C)CC=C1CCOC
InChIInChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-17(19)18-15(2)11-12-16(18)13-14-20-3/h12H,4-11,13-14H2,1-3H3
InChIKeyMAMRUKKGTRMXLK-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one?
The IUPAC name of 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one (CID 123211309) is 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one.
What is the SMILES notation for 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one?
The canonical SMILES for 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one is CCCCCCCCC(=O)C1=C(C)CC=C1CCOC.
What is the InChIKey of 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one?
The InChIKey is MAMRUKKGTRMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-17(19)18-15(2)11-12-16(18)13-14-20-3/h12H,4-11,13-14H2,1-3H3.
What are the key properties of 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one?
1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyethyl)-2-methylcyclopenta-1,4-dien-1-yl]nonan-1-one is sourced from PubChem (CID 123211309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).